PC-Compounds ::= {
{
id {
id cid 6604928
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
element {
s,
o,
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
23,
23,
23
},
aid2 {
22,
23,
8,
8,
9,
19,
42,
10,
20,
43,
19,
22,
20,
22,
21,
11,
12,
24,
13,
14,
25,
15,
26,
27,
16,
28,
29,
17,
30,
31,
18,
32,
33,
16,
34,
35,
36,
37,
18,
38,
39,
40,
41,
21,
21,
44,
45,
46
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
conformers {
{
x {
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 79128, 10, -4 },
{ 44487, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 87788, 10, -4 },
{ 35827, 10, -4 },
{ 88834, 10, -4 },
{ 96924, 10, -4 },
{ 26691, 10, -4 },
{ 34782, 10, -4 },
{ 98615, 10, -4 },
{ 103615, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 88113, 10, -4 },
{ 41026, 10, -4 },
{ 82634, 10, -4 },
{ 88186, 10, -4 },
{ 10194, 10, -3 },
{ 93824, 10, -4 },
{ 29791, 10, -4 },
{ 21675, 10, -4 },
{ 3543, 10, -3 },
{ 40982, 10, -4 },
{ 96699, 10, -4 },
{ 104279, 10, -4 },
{ 108631, 10, -4 },
{ 107764, 10, -4 },
{ 15851, 10, -4 },
{ 14984, 10, -4 },
{ 19336, 10, -4 },
{ 26916, 10, -4 },
{ 79128, 10, -4 },
{ 44487, 10, -4 },
{ 50047, 10, -4 },
{ 47778, 10, -4 },
{ 56247, 10, -4 }
},
y {
{ -2, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -4945, 10, -4 },
{ 9067, 10, -4 },
{ 9067, 10, -4 },
{ -4945, 10, -4 },
{ -7024, 10, -4 },
{ 1636, 10, -4 },
{ 1636, 10, -4 },
{ -7024, 10, -4 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ 11192, 10, -4 },
{ 1623, 10, -4 },
{ -4945, 10, -4 },
{ -11111, 10, -4 },
{ 12712, 10, -4 },
{ 14437, 10, -4 },
{ 14437, 10, -4 },
{ 12712, 10, -4 },
{ -11111, 10, -4 },
{ -4945, 10, -4 },
{ -12921, 10, -4 },
{ -9546, 10, -4 },
{ -2008, 10, -4 },
{ 6243, 10, -4 },
{ 6243, 10, -4 },
{ -2008, 10, -4 },
{ -9546, 10, -4 },
{ -12921, 10, -4 },
{ 162, 10, -2 },
{ 162, 10, -2 },
{ -19631, 10, -4 },
{ -281, 10, -2 },
{ -30369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
19,
20
},
aid2 {
19,
22,
20,
22,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 368, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E073B0004000000000000000000000000001830000002C00
00000000000000018000001C04140000000828C1120483F096D85008A1000660670080D0294110
A02110A028541280480240C840140408081082C000201000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N4,N6-dicyclopentyl-2-methylsulfanyl-5-nitro-pyrimidine-4,
6-diamine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N4,N6-dicyclopentyl-2-(methylthio)-5-nitropyrimidine-4,6-d
iamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nit
ropyrimidine-4,6-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4
,6-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N4,N6-dicyclopentyl-2-methylsulfanyl-5-nitro-pyrimidine-4,
6-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "cyclopentyl-[6-(cyclopentylamino)-2-(methylthio)-5-nitro-p
yrimidin-4-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20
(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GSGVDKOCBKBMGG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 52, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "337.15724617"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H23N5O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "337.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CSC1=NC(=C(C(=N1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CSC1=NC(=C(C(=N1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 121, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "337.15724617"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}